2-(2-chlorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone

C18H23ClN2O3 — CID 110797575

IUPAC2-(2-chlorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1ccccc1Cl)N1CCCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C18H23ClN2O3/c19-15-6-2-1-5-14(15)13-17(22)20-8-4-9-21(11-10-20)18(23)16-7-3-12-24-16/h1-2,5-6,16H,3-4,7-13H2
InChIKeyUDIYNULQJWHNKA-UHFFFAOYSA-N
MW350.85 g/mol
LogP2.12
Rot. Bonds3

About 2-(2-chlorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone

2-(2-chlorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 110797575) has the molecular formula C18H23ClN2O3 and a molecular weight of 350.85 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chlorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID110797575
Molecular FormulaC18H23ClN2O3
Molecular Weight350.85 g/mol
Exact Mass350.14
IUPAC Name2-(2-chlorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1ccccc1Cl)N1CCCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C18H23ClN2O3/c19-15-6-2-1-5-14(15)13-17(22)20-8-4-9-21(11-10-20)18(23)16-7-3-12-24-16/h1-2,5-6,16H,3-4,7-13H2
InChIKeyUDIYNULQJWHNKA-UHFFFAOYSA-N
XLogP2.12
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110797536
[4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 110817829
3-(2-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110797569
2-(4-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110797537
1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 110807177
2-(3-fluorophenyl)-1-[4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 124505549
N-(2-chlorophenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 17297614
2-(1-methylpyrrol-3-yl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110807199
N-[2-oxo-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethyl]benzamide
CID 110807089
1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-(2-chlorophenyl)ethanone
CID 120790270
1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110807200
1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110801256

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(2-chlorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 110797575) is 2-(2-chlorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(2-chlorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(2-chlorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone is O=C(Cc1ccccc1Cl)N1CCCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of 2-(2-chlorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is UDIYNULQJWHNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O3/c19-15-6-2-1-5-14(15)13-17(22)20-8-4-9-21(11-10-20)18(23)16-7-3-12-24-16/h1-2,5-6,16H,3-4,7-13H2.
What are the key properties of 2-(2-chlorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
2-(2-chlorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 350.85 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 110797575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).